USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 CYS SG : rot -55:sc= -23.4! USER MOD Set 1.2: A 8 CYS SG : rot 161:sc= -35.6! USER MOD Set 1.3: A 22 CYS SG : rot -80:sc= -26.3! USER MOD Set 1.4: A 27 CYS SG : rot 26:sc= -32.4! USER MOD Single : A 1 PHE N :NH3+ 152:sc= 0.0882 (180deg=0.0116) USER MOD Single : A 2 SER OG : rot 16:sc= 0.814 USER MOD Single : A 5 HIS : no HD1:sc= -0.572 X(o=-0.57,f=-0.082) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc=-0.00287 K(o=-0.0029,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.585 -0.106 0.091 1.00 62.13 N ATOM 2 CA PHE A 1 1.855 0.105 -1.327 1.00 22.03 C ATOM 3 C PHE A 1 2.302 -1.192 -1.994 1.00 70.34 C ATOM 4 O PHE A 1 2.972 -2.021 -1.378 1.00 74.44 O ATOM 5 CB PHE A 1 2.928 1.181 -1.509 1.00 13.04 C ATOM 6 CG PHE A 1 2.469 2.557 -1.117 1.00 60.33 C ATOM 7 CD1 PHE A 1 1.273 3.065 -1.598 1.00 1.43 C ATOM 8 CD2 PHE A 1 3.234 3.341 -0.270 1.00 1.35 C ATOM 9 CE1 PHE A 1 0.848 4.331 -1.239 1.00 71.13 C ATOM 10 CE2 PHE A 1 2.814 4.607 0.093 1.00 51.23 C ATOM 11 CZ PHE A 1 1.620 5.103 -0.394 1.00 0.12 C ATOM 0 H1 PHE A 1 1.749 0.780 0.611 1.00 62.13 H new ATOM 0 H2 PHE A 1 0.596 -0.403 0.216 1.00 62.13 H new ATOM 0 H3 PHE A 1 2.218 -0.845 0.459 1.00 62.13 H new ATOM 0 HA PHE A 1 0.932 0.438 -1.801 1.00 22.03 H new ATOM 0 HB2 PHE A 1 3.802 0.915 -0.915 1.00 13.04 H new ATOM 0 HB3 PHE A 1 3.244 1.195 -2.552 1.00 13.04 H new ATOM 0 HD1 PHE A 1 0.666 2.466 -2.261 1.00 1.43 H new ATOM 0 HD2 PHE A 1 4.169 2.959 0.111 1.00 1.35 H new ATOM 0 HE1 PHE A 1 -0.087 4.715 -1.619 1.00 71.13 H new ATOM 0 HE2 PHE A 1 3.418 5.208 0.756 1.00 51.23 H new ATOM 0 HZ PHE A 1 1.291 6.093 -0.114 1.00 0.12 H new ATOM 21 N SER A 2 1.926 -1.361 -3.258 1.00 54.40 N ATOM 22 CA SER A 2 2.283 -2.558 -4.009 1.00 60.40 C ATOM 23 C SER A 2 2.222 -2.296 -5.511 1.00 23.32 C ATOM 24 O SER A 2 1.183 -1.906 -6.043 1.00 72.23 O ATOM 25 CB SER A 2 1.349 -3.713 -3.643 1.00 74.22 C ATOM 26 OG SER A 2 1.697 -4.273 -2.389 1.00 32.21 O ATOM 0 H SER A 2 1.374 -0.683 -3.783 1.00 54.40 H new ATOM 0 HA SER A 2 3.305 -2.830 -3.747 1.00 60.40 H new ATOM 0 HB2 SER A 2 0.319 -3.356 -3.612 1.00 74.22 H new ATOM 0 HB3 SER A 2 1.397 -4.482 -4.414 1.00 74.22 H new ATOM 0 HG SER A 2 2.287 -3.656 -1.908 1.00 32.21 H new ATOM 32 N CYS A 3 3.344 -2.513 -6.189 1.00 23.43 N ATOM 33 CA CYS A 3 3.421 -2.301 -7.629 1.00 4.01 C ATOM 34 C CYS A 3 2.615 -3.358 -8.379 1.00 3.24 C ATOM 35 O CYS A 3 3.116 -4.444 -8.670 1.00 71.11 O ATOM 36 CB CYS A 3 4.879 -2.332 -8.093 1.00 1.33 C ATOM 37 SG CYS A 3 5.088 -2.205 -9.898 1.00 72.00 S ATOM 0 H CYS A 3 4.213 -2.836 -5.764 1.00 23.43 H new ATOM 0 HA CYS A 3 2.997 -1.322 -7.850 1.00 4.01 H new ATOM 0 HB2 CYS A 3 5.418 -1.513 -7.617 1.00 1.33 H new ATOM 0 HB3 CYS A 3 5.339 -3.258 -7.749 1.00 1.33 H new ATOM 0 HG CYS A 3 4.397 -3.139 -10.482 1.00 72.00 H new ATOM 42 N ASP A 4 1.365 -3.031 -8.687 1.00 62.14 N ATOM 43 CA ASP A 4 0.489 -3.951 -9.404 1.00 45.22 C ATOM 44 C ASP A 4 0.775 -3.917 -10.902 1.00 41.24 C ATOM 45 O ASP A 4 1.016 -2.854 -11.475 1.00 44.40 O ATOM 46 CB ASP A 4 -0.976 -3.600 -9.144 1.00 34.32 C ATOM 47 CG ASP A 4 -1.715 -4.705 -8.413 1.00 43.34 C ATOM 48 OD1 ASP A 4 -1.887 -5.793 -9.001 1.00 62.41 O ATOM 49 OD2 ASP A 4 -2.120 -4.481 -7.254 1.00 1.32 O ATOM 0 H ASP A 4 0.935 -2.136 -8.452 1.00 62.14 H new ATOM 0 HA ASP A 4 0.684 -4.959 -9.038 1.00 45.22 H new ATOM 0 HB2 ASP A 4 -1.028 -2.682 -8.558 1.00 34.32 H new ATOM 0 HB3 ASP A 4 -1.473 -3.401 -10.093 1.00 34.32 H new ATOM 54 N HIS A 5 0.747 -5.087 -11.532 1.00 22.32 N ATOM 55 CA HIS A 5 1.004 -5.192 -12.964 1.00 13.41 C ATOM 56 C HIS A 5 -0.033 -4.404 -13.760 1.00 63.41 C ATOM 57 O HIS A 5 0.237 -3.952 -14.873 1.00 24.42 O ATOM 58 CB HIS A 5 0.993 -6.657 -13.400 1.00 24.01 C ATOM 59 CG HIS A 5 2.292 -7.363 -13.157 1.00 35.43 C ATOM 60 ND1 HIS A 5 2.842 -8.256 -14.052 1.00 42.43 N ATOM 61 CD2 HIS A 5 3.150 -7.303 -12.112 1.00 32.43 C ATOM 62 CE1 HIS A 5 3.982 -8.715 -13.568 1.00 21.30 C ATOM 63 NE2 HIS A 5 4.192 -8.153 -12.392 1.00 10.35 N ATOM 0 H HIS A 5 0.549 -5.976 -11.073 1.00 22.32 H new ATOM 0 HA HIS A 5 1.989 -4.769 -13.164 1.00 13.41 H new ATOM 0 HB2 HIS A 5 0.199 -7.180 -12.867 1.00 24.01 H new ATOM 0 HB3 HIS A 5 0.753 -6.710 -14.462 1.00 24.01 H new ATOM 0 HD2 HIS A 5 3.037 -6.699 -11.224 1.00 32.43 H new ATOM 0 HE1 HIS A 5 4.632 -9.429 -14.052 1.00 21.30 H new ATOM 0 HE2 HIS A 5 4.997 -8.322 -11.789 1.00 10.35 H new ATOM 71 N SER A 6 -1.219 -4.245 -13.183 1.00 34.11 N ATOM 72 CA SER A 6 -2.298 -3.517 -13.841 1.00 2.43 C ATOM 73 C SER A 6 -1.998 -2.021 -13.881 1.00 65.32 C ATOM 74 O SER A 6 -1.990 -1.407 -14.948 1.00 33.34 O ATOM 75 CB SER A 6 -3.623 -3.763 -13.118 1.00 13.34 C ATOM 76 OG SER A 6 -3.789 -5.136 -12.809 1.00 43.11 O ATOM 0 H SER A 6 -1.458 -4.610 -12.261 1.00 34.11 H new ATOM 0 HA SER A 6 -2.378 -3.882 -14.865 1.00 2.43 H new ATOM 0 HB2 SER A 6 -3.655 -3.174 -12.201 1.00 13.34 H new ATOM 0 HB3 SER A 6 -4.450 -3.425 -13.743 1.00 13.34 H new ATOM 0 HG SER A 6 -4.643 -5.266 -12.346 1.00 43.11 H new ATOM 82 N ALA A 7 -1.750 -1.442 -12.711 1.00 71.00 N ATOM 83 CA ALA A 7 -1.447 -0.020 -12.612 1.00 12.34 C ATOM 84 C ALA A 7 -0.317 0.368 -13.558 1.00 44.34 C ATOM 85 O ALA A 7 -0.409 1.363 -14.278 1.00 55.02 O ATOM 86 CB ALA A 7 -1.087 0.344 -11.179 1.00 2.31 C ATOM 0 H ALA A 7 -1.753 -1.936 -11.819 1.00 71.00 H new ATOM 0 HA ALA A 7 -2.337 0.537 -12.904 1.00 12.34 H new ATOM 0 HB1 ALA A 7 -0.863 1.409 -11.119 1.00 2.31 H new ATOM 0 HB2 ALA A 7 -1.926 0.112 -10.523 1.00 2.31 H new ATOM 0 HB3 ALA A 7 -0.214 -0.228 -10.867 1.00 2.31 H new ATOM 92 N CYS A 8 0.751 -0.422 -13.553 1.00 24.54 N ATOM 93 CA CYS A 8 1.901 -0.162 -14.410 1.00 3.42 C ATOM 94 C CYS A 8 1.540 -0.358 -15.879 1.00 50.14 C ATOM 95 O CYS A 8 1.868 0.472 -16.726 1.00 43.51 O ATOM 96 CB CYS A 8 3.064 -1.081 -14.032 1.00 44.01 C ATOM 97 SG CYS A 8 3.808 -0.712 -12.410 1.00 53.24 S ATOM 0 H CYS A 8 0.844 -1.249 -12.964 1.00 24.54 H new ATOM 0 HA CYS A 8 2.204 0.875 -14.264 1.00 3.42 H new ATOM 0 HB2 CYS A 8 2.712 -2.113 -14.032 1.00 44.01 H new ATOM 0 HB3 CYS A 8 3.835 -1.007 -14.799 1.00 44.01 H new ATOM 0 HG CYS A 8 4.486 -1.742 -11.999 1.00 53.24 H new ATOM 102 N ALA A 9 0.862 -1.462 -16.174 1.00 34.13 N ATOM 103 CA ALA A 9 0.453 -1.767 -17.539 1.00 44.35 C ATOM 104 C ALA A 9 -0.280 -0.587 -18.169 1.00 61.42 C ATOM 105 O ALA A 9 0.023 -0.182 -19.292 1.00 23.44 O ATOM 106 CB ALA A 9 -0.424 -3.010 -17.563 1.00 44.24 C ATOM 0 H ALA A 9 0.584 -2.161 -15.485 1.00 34.13 H new ATOM 0 HA ALA A 9 1.351 -1.959 -18.126 1.00 44.35 H new ATOM 0 HB1 ALA A 9 -0.722 -3.225 -18.589 1.00 44.24 H new ATOM 0 HB2 ALA A 9 0.133 -3.856 -17.162 1.00 44.24 H new ATOM 0 HB3 ALA A 9 -1.313 -2.840 -16.955 1.00 44.24 H new ATOM 112 N VAL A 10 -1.247 -0.040 -17.440 1.00 32.11 N ATOM 113 CA VAL A 10 -2.024 1.094 -17.927 1.00 61.52 C ATOM 114 C VAL A 10 -1.174 2.358 -17.986 1.00 64.53 C ATOM 115 O VAL A 10 -1.166 3.066 -18.993 1.00 10.20 O ATOM 116 CB VAL A 10 -3.253 1.356 -17.037 1.00 0.02 C ATOM 117 CG1 VAL A 10 -4.047 2.544 -17.559 1.00 4.25 C ATOM 118 CG2 VAL A 10 -4.128 0.114 -16.957 1.00 25.11 C ATOM 0 H VAL A 10 -1.511 -0.364 -16.510 1.00 32.11 H new ATOM 0 HA VAL A 10 -2.360 0.839 -18.932 1.00 61.52 H new ATOM 0 HB VAL A 10 -2.907 1.594 -16.031 1.00 0.02 H new ATOM 0 HG11 VAL A 10 -4.912 2.714 -16.917 1.00 4.25 H new ATOM 0 HG12 VAL A 10 -3.415 3.432 -17.559 1.00 4.25 H new ATOM 0 HG13 VAL A 10 -4.384 2.338 -18.575 1.00 4.25 H new ATOM 0 HG21 VAL A 10 -4.992 0.318 -16.324 1.00 25.11 H new ATOM 0 HG22 VAL A 10 -4.467 -0.157 -17.957 1.00 25.11 H new ATOM 0 HG23 VAL A 10 -3.553 -0.709 -16.533 1.00 25.11 H new ATOM 128 N ARG A 11 -0.458 2.634 -16.901 1.00 61.12 N ATOM 129 CA ARG A 11 0.396 3.813 -16.829 1.00 41.41 C ATOM 130 C ARG A 11 1.450 3.790 -17.933 1.00 14.13 C ATOM 131 O ARG A 11 1.997 4.828 -18.305 1.00 51.34 O ATOM 132 CB ARG A 11 1.077 3.894 -15.461 1.00 75.24 C ATOM 133 CG ARG A 11 1.747 5.231 -15.192 1.00 41.04 C ATOM 134 CD ARG A 11 1.359 5.785 -13.830 1.00 71.14 C ATOM 135 NE ARG A 11 0.163 6.621 -13.900 1.00 64.10 N ATOM 136 CZ ARG A 11 0.148 7.839 -14.430 1.00 61.22 C ATOM 137 NH1 ARG A 11 1.258 8.360 -14.935 1.00 21.33 N ATOM 138 NH2 ARG A 11 -0.979 8.538 -14.457 1.00 13.01 N ATOM 0 H ARG A 11 -0.452 2.057 -16.060 1.00 61.12 H new ATOM 0 HA ARG A 11 -0.232 4.693 -16.968 1.00 41.41 H new ATOM 0 HB2 ARG A 11 0.336 3.706 -14.684 1.00 75.24 H new ATOM 0 HB3 ARG A 11 1.823 3.102 -15.389 1.00 75.24 H new ATOM 0 HG2 ARG A 11 2.829 5.113 -15.243 1.00 41.04 H new ATOM 0 HG3 ARG A 11 1.467 5.942 -15.969 1.00 41.04 H new ATOM 0 HD2 ARG A 11 1.185 4.960 -13.139 1.00 71.14 H new ATOM 0 HD3 ARG A 11 2.186 6.369 -13.427 1.00 71.14 H new ATOM 0 HE ARG A 11 -0.708 6.249 -13.521 1.00 64.10 H new ATOM 0 HH11 ARG A 11 2.126 7.825 -14.917 1.00 21.33 H new ATOM 0 HH12 ARG A 11 1.243 9.295 -15.341 1.00 21.33 H new ATOM 0 HH21 ARG A 11 -1.835 8.140 -14.071 1.00 13.01 H new ATOM 0 HH22 ARG A 11 -0.989 9.473 -14.864 1.00 13.01 H new ATOM 152 N CYS A 12 1.729 2.599 -18.451 1.00 44.13 N ATOM 153 CA CYS A 12 2.718 2.439 -19.511 1.00 55.02 C ATOM 154 C CYS A 12 2.082 2.645 -20.883 1.00 51.11 C ATOM 155 O CYS A 12 2.581 3.419 -21.701 1.00 40.11 O ATOM 156 CB CYS A 12 3.356 1.051 -19.436 1.00 63.22 C ATOM 157 SG CYS A 12 4.608 0.878 -18.124 1.00 44.42 S ATOM 0 H CYS A 12 1.284 1.730 -18.154 1.00 44.13 H new ATOM 0 HA CYS A 12 3.491 3.195 -19.371 1.00 55.02 H new ATOM 0 HB2 CYS A 12 2.572 0.311 -19.275 1.00 63.22 H new ATOM 0 HB3 CYS A 12 3.818 0.823 -20.397 1.00 63.22 H new ATOM 162 N LEU A 13 0.978 1.948 -21.128 1.00 61.21 N ATOM 163 CA LEU A 13 0.273 2.054 -22.401 1.00 32.33 C ATOM 164 C LEU A 13 -0.243 3.472 -22.621 1.00 11.21 C ATOM 165 O LEU A 13 -0.430 3.906 -23.757 1.00 71.23 O ATOM 166 CB LEU A 13 -0.892 1.063 -22.445 1.00 64.30 C ATOM 167 CG LEU A 13 -2.258 1.613 -22.034 1.00 43.41 C ATOM 168 CD1 LEU A 13 -2.981 2.198 -23.237 1.00 53.11 C ATOM 169 CD2 LEU A 13 -3.097 0.525 -21.382 1.00 33.33 C ATOM 0 H LEU A 13 0.552 1.304 -20.462 1.00 61.21 H new ATOM 0 HA LEU A 13 0.976 1.815 -23.199 1.00 32.33 H new ATOM 0 HB2 LEU A 13 -0.971 0.671 -23.459 1.00 64.30 H new ATOM 0 HB3 LEU A 13 -0.651 0.221 -21.796 1.00 64.30 H new ATOM 0 HG LEU A 13 -2.104 2.409 -21.306 1.00 43.41 H new ATOM 0 HD11 LEU A 13 -3.951 2.585 -22.926 1.00 53.11 H new ATOM 0 HD12 LEU A 13 -2.387 3.008 -23.660 1.00 53.11 H new ATOM 0 HD13 LEU A 13 -3.124 1.422 -23.989 1.00 53.11 H new ATOM 0 HD21 LEU A 13 -4.066 0.935 -21.096 1.00 33.33 H new ATOM 0 HD22 LEU A 13 -3.243 -0.293 -22.087 1.00 33.33 H new ATOM 0 HD23 LEU A 13 -2.584 0.153 -20.495 1.00 33.33 H new ATOM 181 N ALA A 14 -0.469 4.191 -21.526 1.00 31.30 N ATOM 182 CA ALA A 14 -0.959 5.562 -21.600 1.00 21.44 C ATOM 183 C ALA A 14 0.179 6.537 -21.884 1.00 74.50 C ATOM 184 O ALA A 14 -0.045 7.632 -22.399 1.00 34.40 O ATOM 185 CB ALA A 14 -1.669 5.938 -20.308 1.00 1.43 C ATOM 0 H ALA A 14 -0.321 3.847 -20.577 1.00 31.30 H new ATOM 0 HA ALA A 14 -1.670 5.624 -22.424 1.00 21.44 H new ATOM 0 HB1 ALA A 14 -2.030 6.964 -20.377 1.00 1.43 H new ATOM 0 HB2 ALA A 14 -2.513 5.267 -20.148 1.00 1.43 H new ATOM 0 HB3 ALA A 14 -0.974 5.853 -19.473 1.00 1.43 H new ATOM 191 N GLN A 15 1.398 6.131 -21.545 1.00 10.23 N ATOM 192 CA GLN A 15 2.570 6.971 -21.763 1.00 31.21 C ATOM 193 C GLN A 15 3.228 6.649 -23.101 1.00 3.55 C ATOM 194 O GLN A 15 4.385 7.000 -23.334 1.00 22.10 O ATOM 195 CB GLN A 15 3.577 6.783 -20.627 1.00 70.40 C ATOM 196 CG GLN A 15 3.675 7.981 -19.697 1.00 24.35 C ATOM 197 CD GLN A 15 4.888 7.917 -18.789 1.00 30.41 C ATOM 198 OE1 GLN A 15 5.981 8.342 -19.163 1.00 41.50 O ATOM 199 NE2 GLN A 15 4.701 7.383 -17.588 1.00 30.35 N ATOM 0 H GLN A 15 1.600 5.227 -21.119 1.00 10.23 H new ATOM 0 HA GLN A 15 2.243 8.011 -21.780 1.00 31.21 H new ATOM 0 HB2 GLN A 15 3.297 5.904 -20.046 1.00 70.40 H new ATOM 0 HB3 GLN A 15 4.560 6.583 -21.053 1.00 70.40 H new ATOM 0 HG2 GLN A 15 3.718 8.894 -20.290 1.00 24.35 H new ATOM 0 HG3 GLN A 15 2.773 8.038 -19.088 1.00 24.35 H new ATOM 0 HE21 GLN A 15 3.778 7.043 -17.319 1.00 30.35 H new ATOM 0 HE22 GLN A 15 5.481 7.313 -16.934 1.00 30.35 H new ATOM 208 N ARG A 16 2.484 5.981 -23.975 1.00 62.42 N ATOM 209 CA ARG A 16 2.997 5.611 -25.289 1.00 35.40 C ATOM 210 C ARG A 16 4.172 4.646 -25.162 1.00 44.42 C ATOM 211 O ARG A 16 5.242 4.878 -25.727 1.00 14.21 O ATOM 212 CB ARG A 16 3.427 6.858 -26.062 1.00 4.51 C ATOM 213 CG ARG A 16 2.420 7.995 -25.994 1.00 24.10 C ATOM 214 CD ARG A 16 1.102 7.610 -26.647 1.00 12.53 C ATOM 215 NE ARG A 16 -0.023 7.735 -25.723 1.00 41.35 N ATOM 216 CZ ARG A 16 -1.272 7.409 -26.038 1.00 44.30 C ATOM 217 NH1 ARG A 16 -1.554 6.941 -27.246 1.00 22.11 N ATOM 218 NH2 ARG A 16 -2.241 7.551 -25.143 1.00 51.12 N ATOM 0 H ARG A 16 1.524 5.685 -23.798 1.00 62.42 H new ATOM 0 HA ARG A 16 2.197 5.112 -25.836 1.00 35.40 H new ATOM 0 HB2 ARG A 16 4.383 7.206 -25.670 1.00 4.51 H new ATOM 0 HB3 ARG A 16 3.589 6.590 -27.106 1.00 4.51 H new ATOM 0 HG2 ARG A 16 2.246 8.267 -24.953 1.00 24.10 H new ATOM 0 HG3 ARG A 16 2.829 8.875 -26.489 1.00 24.10 H new ATOM 0 HD2 ARG A 16 0.929 8.244 -27.517 1.00 12.53 H new ATOM 0 HD3 ARG A 16 1.162 6.583 -27.008 1.00 12.53 H new ATOM 0 HE ARG A 16 0.160 8.092 -24.785 1.00 41.35 H new ATOM 0 HH11 ARG A 16 -0.811 6.830 -27.936 1.00 22.11 H new ATOM 0 HH12 ARG A 16 -2.514 6.692 -27.485 1.00 22.11 H new ATOM 0 HH21 ARG A 16 -2.027 7.911 -24.213 1.00 51.12 H new ATOM 0 HH22 ARG A 16 -3.200 7.301 -25.385 1.00 51.12 H new ATOM 232 N ARG A 17 3.967 3.565 -24.417 1.00 52.31 N ATOM 233 CA ARG A 17 5.010 2.567 -24.215 1.00 1.23 C ATOM 234 C ARG A 17 4.469 1.160 -24.448 1.00 35.23 C ATOM 235 O ARG A 17 5.098 0.170 -24.073 1.00 2.41 O ATOM 236 CB ARG A 17 5.583 2.677 -22.801 1.00 2.04 C ATOM 237 CG ARG A 17 5.959 4.095 -22.404 1.00 14.50 C ATOM 238 CD ARG A 17 7.133 4.610 -23.221 1.00 41.14 C ATOM 239 NE ARG A 17 8.087 5.352 -22.402 1.00 23.14 N ATOM 240 CZ ARG A 17 9.342 5.589 -22.767 1.00 61.23 C ATOM 241 NH1 ARG A 17 9.791 5.145 -23.933 1.00 25.10 N ATOM 242 NH2 ARG A 17 10.150 6.272 -21.966 1.00 62.34 N ATOM 0 H ARG A 17 3.088 3.358 -23.943 1.00 52.31 H new ATOM 0 HA ARG A 17 5.804 2.756 -24.937 1.00 1.23 H new ATOM 0 HB2 ARG A 17 4.851 2.292 -22.091 1.00 2.04 H new ATOM 0 HB3 ARG A 17 6.465 2.042 -22.725 1.00 2.04 H new ATOM 0 HG2 ARG A 17 5.101 4.753 -22.544 1.00 14.50 H new ATOM 0 HG3 ARG A 17 6.212 4.122 -21.344 1.00 14.50 H new ATOM 0 HD2 ARG A 17 7.640 3.770 -23.696 1.00 41.14 H new ATOM 0 HD3 ARG A 17 6.764 5.253 -24.020 1.00 41.14 H new ATOM 0 HE ARG A 17 7.772 5.708 -21.499 1.00 23.14 H new ATOM 0 HH11 ARG A 17 9.172 4.620 -24.551 1.00 25.10 H new ATOM 0 HH12 ARG A 17 10.755 5.328 -24.211 1.00 25.10 H new ATOM 0 HH21 ARG A 17 9.808 6.616 -21.069 1.00 62.34 H new ATOM 0 HH22 ARG A 17 11.113 6.453 -22.248 1.00 62.34 H new ATOM 256 N LYS A 18 3.297 1.078 -25.069 1.00 33.34 N ATOM 257 CA LYS A 18 2.669 -0.207 -25.353 1.00 23.40 C ATOM 258 C LYS A 18 2.589 -1.064 -24.094 1.00 20.24 C ATOM 259 O LYS A 18 2.625 -2.292 -24.163 1.00 41.01 O ATOM 260 CB LYS A 18 3.451 -0.950 -26.439 1.00 75.32 C ATOM 261 CG LYS A 18 2.628 -1.995 -27.173 1.00 52.25 C ATOM 262 CD LYS A 18 1.802 -1.372 -28.286 1.00 75.44 C ATOM 263 CE LYS A 18 0.526 -2.161 -28.541 1.00 50.32 C ATOM 264 NZ LYS A 18 0.505 -2.756 -29.906 1.00 62.11 N ATOM 0 H LYS A 18 2.763 1.887 -25.385 1.00 33.34 H new ATOM 0 HA LYS A 18 1.656 -0.018 -25.707 1.00 23.40 H new ATOM 0 HB2 LYS A 18 3.832 -0.227 -27.160 1.00 75.32 H new ATOM 0 HB3 LYS A 18 4.316 -1.434 -25.986 1.00 75.32 H new ATOM 0 HG2 LYS A 18 3.290 -2.754 -27.591 1.00 52.25 H new ATOM 0 HG3 LYS A 18 1.968 -2.501 -26.468 1.00 52.25 H new ATOM 0 HD2 LYS A 18 1.550 -0.345 -28.022 1.00 75.44 H new ATOM 0 HD3 LYS A 18 2.394 -1.330 -29.200 1.00 75.44 H new ATOM 0 HE2 LYS A 18 0.434 -2.953 -27.798 1.00 50.32 H new ATOM 0 HE3 LYS A 18 -0.337 -1.506 -28.417 1.00 50.32 H new ATOM 0 HZ1 LYS A 18 -0.380 -3.285 -30.040 1.00 62.11 H new ATOM 0 HZ2 LYS A 18 0.567 -1.998 -30.616 1.00 62.11 H new ATOM 0 HZ3 LYS A 18 1.314 -3.400 -30.016 1.00 62.11 H new ATOM 278 N GLY A 19 2.479 -0.408 -22.942 1.00 55.15 N ATOM 279 CA GLY A 19 2.393 -1.126 -21.684 1.00 64.03 C ATOM 280 C GLY A 19 3.754 -1.541 -21.160 1.00 51.03 C ATOM 281 O GLY A 19 4.770 -1.338 -21.823 1.00 24.10 O ATOM 0 H GLY A 19 2.448 0.608 -22.858 1.00 55.15 H new ATOM 0 HA2 GLY A 19 1.898 -0.498 -20.944 1.00 64.03 H new ATOM 0 HA3 GLY A 19 1.772 -2.012 -21.816 1.00 64.03 H new ATOM 285 N GLY A 20 3.774 -2.123 -19.965 1.00 31.00 N ATOM 286 CA GLY A 20 5.025 -2.556 -19.372 1.00 24.52 C ATOM 287 C GLY A 20 4.829 -3.640 -18.330 1.00 72.13 C ATOM 288 O GLY A 20 3.889 -4.431 -18.416 1.00 23.23 O ATOM 0 H GLY A 20 2.946 -2.302 -19.397 1.00 31.00 H new ATOM 0 HA2 GLY A 20 5.686 -2.925 -20.156 1.00 24.52 H new ATOM 0 HA3 GLY A 20 5.521 -1.701 -18.913 1.00 24.52 H new ATOM 292 N LYS A 21 5.718 -3.679 -17.344 1.00 1.42 N ATOM 293 CA LYS A 21 5.639 -4.673 -16.281 1.00 24.34 C ATOM 294 C LYS A 21 6.314 -4.166 -15.010 1.00 64.21 C ATOM 295 O LYS A 21 7.111 -3.228 -15.050 1.00 70.11 O ATOM 296 CB LYS A 21 6.292 -5.983 -16.730 1.00 1.43 C ATOM 297 CG LYS A 21 7.659 -5.794 -17.365 1.00 73.33 C ATOM 298 CD LYS A 21 7.618 -6.052 -18.862 1.00 72.02 C ATOM 299 CE LYS A 21 8.895 -6.720 -19.348 1.00 1.12 C ATOM 300 NZ LYS A 21 8.801 -8.205 -19.292 1.00 15.05 N ATOM 0 H LYS A 21 6.503 -3.033 -17.259 1.00 1.42 H new ATOM 0 HA LYS A 21 4.586 -4.854 -16.065 1.00 24.34 H new ATOM 0 HB2 LYS A 21 6.389 -6.645 -15.869 1.00 1.43 H new ATOM 0 HB3 LYS A 21 5.635 -6.481 -17.443 1.00 1.43 H new ATOM 0 HG2 LYS A 21 8.011 -4.779 -17.179 1.00 73.33 H new ATOM 0 HG3 LYS A 21 8.375 -6.470 -16.898 1.00 73.33 H new ATOM 0 HD2 LYS A 21 6.762 -6.684 -19.100 1.00 72.02 H new ATOM 0 HD3 LYS A 21 7.475 -5.110 -19.391 1.00 72.02 H new ATOM 0 HE2 LYS A 21 9.101 -6.408 -20.372 1.00 1.12 H new ATOM 0 HE3 LYS A 21 9.734 -6.386 -18.738 1.00 1.12 H new ATOM 0 HZ1 LYS A 21 9.691 -8.622 -19.631 1.00 15.05 H new ATOM 0 HZ2 LYS A 21 8.630 -8.505 -18.311 1.00 15.05 H new ATOM 0 HZ3 LYS A 21 8.016 -8.526 -19.894 1.00 15.05 H new ATOM 314 N CYS A 22 5.992 -4.793 -13.884 1.00 31.13 N ATOM 315 CA CYS A 22 6.567 -4.407 -12.601 1.00 44.42 C ATOM 316 C CYS A 22 7.779 -5.272 -12.266 1.00 34.14 C ATOM 317 O CYS A 22 7.829 -6.452 -12.615 1.00 1.32 O ATOM 318 CB CYS A 22 5.520 -4.524 -11.492 1.00 71.13 C ATOM 319 SG CYS A 22 4.661 -2.963 -11.113 1.00 34.21 S ATOM 0 H CYS A 22 5.335 -5.572 -13.834 1.00 31.13 H new ATOM 0 HA CYS A 22 6.892 -3.369 -12.675 1.00 44.42 H new ATOM 0 HB2 CYS A 22 4.782 -5.272 -11.782 1.00 71.13 H new ATOM 0 HB3 CYS A 22 6.005 -4.889 -10.586 1.00 71.13 H new ATOM 0 HG CYS A 22 5.416 -2.226 -10.353 1.00 34.21 H new ATOM 324 N LYS A 23 8.753 -4.678 -11.585 1.00 41.13 N ATOM 325 CA LYS A 23 9.964 -5.393 -11.200 1.00 40.21 C ATOM 326 C LYS A 23 10.383 -5.027 -9.780 1.00 3.12 C ATOM 327 O LYS A 23 11.068 -4.028 -9.563 1.00 20.32 O ATOM 328 CB LYS A 23 11.100 -5.077 -12.176 1.00 12.21 C ATOM 329 CG LYS A 23 12.163 -6.159 -12.242 1.00 63.24 C ATOM 330 CD LYS A 23 12.592 -6.432 -13.674 1.00 63.23 C ATOM 331 CE LYS A 23 14.012 -6.974 -13.737 1.00 71.51 C ATOM 332 NZ LYS A 23 14.728 -6.514 -14.959 1.00 2.44 N ATOM 0 H LYS A 23 8.727 -3.702 -11.288 1.00 41.13 H new ATOM 0 HA LYS A 23 9.751 -6.462 -11.234 1.00 40.21 H new ATOM 0 HB2 LYS A 23 10.682 -4.929 -13.172 1.00 12.21 H new ATOM 0 HB3 LYS A 23 11.568 -4.137 -11.884 1.00 12.21 H new ATOM 0 HG2 LYS A 23 13.029 -5.856 -11.653 1.00 63.24 H new ATOM 0 HG3 LYS A 23 11.779 -7.076 -11.795 1.00 63.24 H new ATOM 0 HD2 LYS A 23 11.908 -7.148 -14.130 1.00 63.23 H new ATOM 0 HD3 LYS A 23 12.526 -5.513 -14.256 1.00 63.23 H new ATOM 0 HE2 LYS A 23 14.562 -6.654 -12.852 1.00 71.51 H new ATOM 0 HE3 LYS A 23 13.986 -8.064 -13.720 1.00 71.51 H new ATOM 0 HZ1 LYS A 23 15.692 -6.905 -14.964 1.00 2.44 H new ATOM 0 HZ2 LYS A 23 14.217 -6.840 -15.804 1.00 2.44 H new ATOM 0 HZ3 LYS A 23 14.776 -5.475 -14.963 1.00 2.44 H new ATOM 346 N ASN A 24 9.969 -5.843 -8.816 1.00 74.34 N ATOM 347 CA ASN A 24 10.302 -5.605 -7.417 1.00 24.42 C ATOM 348 C ASN A 24 9.936 -4.183 -7.004 1.00 75.12 C ATOM 349 O ASN A 24 10.598 -3.580 -6.161 1.00 51.32 O ATOM 350 CB ASN A 24 11.794 -5.849 -7.178 1.00 51.11 C ATOM 351 CG ASN A 24 12.155 -7.321 -7.229 1.00 51.04 C ATOM 352 OD1 ASN A 24 11.360 -8.151 -7.671 1.00 22.34 O ATOM 353 ND2 ASN A 24 13.359 -7.651 -6.777 1.00 11.12 N ATOM 0 H ASN A 24 9.402 -6.675 -8.979 1.00 74.34 H new ATOM 0 HA ASN A 24 9.724 -6.301 -6.809 1.00 24.42 H new ATOM 0 HB2 ASN A 24 12.372 -5.310 -7.928 1.00 51.11 H new ATOM 0 HB3 ASN A 24 12.075 -5.442 -6.206 1.00 51.11 H new ATOM 0 HD21 ASN A 24 13.658 -8.626 -6.787 1.00 11.12 H new ATOM 0 HD22 ASN A 24 13.985 -6.929 -6.420 1.00 11.12 H new ATOM 360 N GLY A 25 8.874 -3.653 -7.605 1.00 21.41 N ATOM 361 CA GLY A 25 8.437 -2.307 -7.287 1.00 12.31 C ATOM 362 C GLY A 25 8.677 -1.335 -8.425 1.00 62.12 C ATOM 363 O GLY A 25 7.883 -0.422 -8.649 1.00 13.52 O ATOM 0 H GLY A 25 8.309 -4.132 -8.306 1.00 21.41 H new ATOM 0 HA2 GLY A 25 7.375 -2.321 -7.044 1.00 12.31 H new ATOM 0 HA3 GLY A 25 8.963 -1.958 -6.398 1.00 12.31 H new ATOM 367 N ASP A 26 9.776 -1.530 -9.146 1.00 21.55 N ATOM 368 CA ASP A 26 10.120 -0.664 -10.267 1.00 14.42 C ATOM 369 C ASP A 26 9.224 -0.949 -11.468 1.00 63.15 C ATOM 370 O ASP A 26 9.322 -2.006 -12.092 1.00 63.41 O ATOM 371 CB ASP A 26 11.588 -0.851 -10.653 1.00 34.01 C ATOM 372 CG ASP A 26 12.493 -0.975 -9.443 1.00 41.13 C ATOM 373 OD1 ASP A 26 12.605 0.009 -8.682 1.00 45.35 O ATOM 374 OD2 ASP A 26 13.089 -2.056 -9.257 1.00 32.30 O ATOM 0 H ASP A 26 10.444 -2.281 -8.973 1.00 21.55 H new ATOM 0 HA ASP A 26 9.964 0.369 -9.957 1.00 14.42 H new ATOM 0 HB2 ASP A 26 11.687 -1.744 -11.271 1.00 34.01 H new ATOM 0 HB3 ASP A 26 11.912 -0.006 -11.260 1.00 34.01 H new ATOM 379 N CYS A 27 8.351 0.000 -11.788 1.00 34.14 N ATOM 380 CA CYS A 27 7.436 -0.149 -12.913 1.00 41.02 C ATOM 381 C CYS A 27 8.140 0.161 -14.231 1.00 4.41 C ATOM 382 O CYS A 27 8.298 1.324 -14.604 1.00 62.24 O ATOM 383 CB CYS A 27 6.226 0.771 -12.740 1.00 4.44 C ATOM 384 SG CYS A 27 4.832 0.007 -11.850 1.00 42.33 S ATOM 0 H CYS A 27 8.258 0.882 -11.283 1.00 34.14 H new ATOM 0 HA CYS A 27 7.096 -1.184 -12.937 1.00 41.02 H new ATOM 0 HB2 CYS A 27 6.538 1.667 -12.204 1.00 4.44 H new ATOM 0 HB3 CYS A 27 5.883 1.092 -13.724 1.00 4.44 H new ATOM 0 HG CYS A 27 5.278 -0.933 -11.070 1.00 42.33 H new ATOM 389 N VAL A 28 8.562 -0.887 -14.932 1.00 14.24 N ATOM 390 CA VAL A 28 9.248 -0.727 -16.208 1.00 74.32 C ATOM 391 C VAL A 28 8.252 -0.625 -17.358 1.00 71.31 C ATOM 392 O VAL A 28 7.218 -1.294 -17.360 1.00 14.44 O ATOM 393 CB VAL A 28 10.209 -1.899 -16.479 1.00 24.52 C ATOM 394 CG1 VAL A 28 11.031 -1.638 -17.732 1.00 73.11 C ATOM 395 CG2 VAL A 28 11.114 -2.134 -15.278 1.00 73.22 C ATOM 0 H VAL A 28 8.441 -1.856 -14.637 1.00 14.24 H new ATOM 0 HA VAL A 28 9.822 0.197 -16.145 1.00 74.32 H new ATOM 0 HB VAL A 28 9.618 -2.800 -16.643 1.00 24.52 H new ATOM 0 HG11 VAL A 28 11.704 -2.477 -17.907 1.00 73.11 H new ATOM 0 HG12 VAL A 28 10.365 -1.523 -18.587 1.00 73.11 H new ATOM 0 HG13 VAL A 28 11.614 -0.726 -17.601 1.00 73.11 H new ATOM 0 HG21 VAL A 28 11.787 -2.966 -15.487 1.00 73.22 H new ATOM 0 HG22 VAL A 28 11.698 -1.235 -15.081 1.00 73.22 H new ATOM 0 HG23 VAL A 28 10.506 -2.370 -14.405 1.00 73.22 H new ATOM 405 N CYS A 29 8.571 0.215 -18.337 1.00 13.23 N ATOM 406 CA CYS A 29 7.705 0.406 -19.494 1.00 70.21 C ATOM 407 C CYS A 29 8.453 0.101 -20.789 1.00 11.21 C ATOM 408 O CYS A 29 9.484 0.708 -21.080 1.00 12.03 O ATOM 409 CB CYS A 29 7.170 1.839 -19.526 1.00 72.24 C ATOM 410 SG CYS A 29 5.893 2.184 -18.274 1.00 2.15 S ATOM 0 H CYS A 29 9.424 0.775 -18.352 1.00 13.23 H new ATOM 0 HA CYS A 29 6.867 -0.285 -19.408 1.00 70.21 H new ATOM 0 HB2 CYS A 29 8.001 2.529 -19.381 1.00 72.24 H new ATOM 0 HB3 CYS A 29 6.758 2.040 -20.515 1.00 72.24 H new ATOM 415 N ARG A 30 7.926 -0.842 -21.562 1.00 73.32 N ATOM 416 CA ARG A 30 8.543 -1.228 -22.825 1.00 63.32 C ATOM 417 C ARG A 30 7.514 -1.244 -23.951 1.00 73.43 C ATOM 418 O ARG A 30 7.785 -1.737 -25.046 1.00 71.33 O ATOM 419 CB ARG A 30 9.197 -2.606 -22.698 1.00 1.53 C ATOM 420 CG ARG A 30 10.376 -2.634 -21.739 1.00 1.41 C ATOM 421 CD ARG A 30 11.623 -3.195 -22.405 1.00 53.42 C ATOM 422 NE ARG A 30 11.582 -4.651 -22.505 1.00 74.00 N ATOM 423 CZ ARG A 30 12.628 -5.394 -22.848 1.00 1.13 C ATOM 424 NH1 ARG A 30 13.792 -4.820 -23.121 1.00 74.04 N ATOM 425 NH2 ARG A 30 12.512 -6.714 -22.917 1.00 1.04 N ATOM 0 H ARG A 30 7.073 -1.353 -21.336 1.00 73.32 H new ATOM 0 HA ARG A 30 9.309 -0.491 -23.066 1.00 63.32 H new ATOM 0 HB2 ARG A 30 8.449 -3.324 -22.362 1.00 1.53 H new ATOM 0 HB3 ARG A 30 9.532 -2.932 -23.683 1.00 1.53 H new ATOM 0 HG2 ARG A 30 10.577 -1.625 -21.379 1.00 1.41 H new ATOM 0 HG3 ARG A 30 10.124 -3.239 -20.868 1.00 1.41 H new ATOM 0 HD2 ARG A 30 11.726 -2.766 -23.402 1.00 53.42 H new ATOM 0 HD3 ARG A 30 12.503 -2.895 -21.837 1.00 53.42 H new ATOM 0 HE ARG A 30 10.702 -5.124 -22.300 1.00 74.00 H new ATOM 0 HH11 ARG A 30 13.885 -3.806 -23.068 1.00 74.04 H new ATOM 0 HH12 ARG A 30 14.594 -5.393 -23.384 1.00 74.04 H new ATOM 0 HH21 ARG A 30 11.619 -7.159 -22.707 1.00 1.04 H new ATOM 0 HH22 ARG A 30 13.316 -7.284 -23.181 1.00 1.04 H new TER 439 ARG A 30